2-chloro-6-fluoro-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 733255
• 分子式: C17H14ClFN4O2
• 平均质量: 360.7700632
• 单一同位素质量: 360.07893161
• SMILES: n1c(noc1CN(C(=O)c1c(c(ccc1F)C)Cl)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1c(F)ccc(c1Cl)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H14ClFN4O2/c1-10-3-4-12(19)14(15(10)18)17(24)23(2)9-13-21-16(22-25-13)11-5-7-20-8-6-11/h3-8H,9H2,1-2H3
• InChIKey: FICBFKMDHQMHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-6-fluoro-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 2-chloro-6-fluoro-N,3-dimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2666988
• LogD (pH = 7.4): 3.2672408
• Log P: 3.2672477
• 摩尔折射率: 102.8021 cm^3
• 极化性: 34.341724 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4